Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198026

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1198026
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 3
  • Element list: ['Li', 'Mo', 'S']
  • Chemical System: Li-Mo-S
  • Density: 4.703024966940692
  • Atomic Density: 0.05302677125650261
  • Unit Cell Volume: 1470.955107236233
  • Molar Volume: 11.356793214637806
  • Full Formula: Li10 Mo30 S38
  • Reduced Formula: Li5Mo15S19
  • Formula Anonymous: A5B15C19
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -582.68866934
  • Final energy per atom: -7.470367555641026
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.